最新的大气模式模拟结果表明，气溶胶成核可能对全球气溶胶形成的贡献超过50%，然而，气溶胶成核机理的不确定性给全球气候模式模拟带来极大的误差。在研究手段方面，对气溶胶成核分子团簇的量子化学计算，是目前研究气溶胶成核的重要研究手段之一，以此为基础的团簇动力学应用于成核机理研究初见端倪。在研究对象方面，近年来对气溶胶成核机理的阐明在不断推进，其中，挥发性有机物被认为可能参与到气溶胶成核过程中，而其具体化学组分依然未知。另一方面，水分子在成核中的角色也是近些年来研究的热点和争议点之一。本项目拟在全域势能面搜索算法结合高精度量子化学计算的方法的基础上，以水分子和挥发性有机物参与的成核分子团簇为对象，通过建立和完善大气成核分子团簇的动力学模型研究，研究其凝聚、蒸发、裂解和碰并的动力学过程，为后续量子化学数据最终参数化到模式中提供有效手段，从而能有效降低大气模式模拟过程的不确定度。

Recent atmospheric model results indicate that aerosol nucleation could contribute more than 50% of the aerosol formation globally. However, lack of knowledge about the aerosol nucleation mechanism causes large uncertainty of global climate modelling. From the view of research methods, investigating the aerosol molecular clusters through quantum chemistry calculations has been regarded as one of the most promising ways and based on that the application of cluster dynamics on nucleation mechanism just is still on an infant stage. It provides not only supports to the experimental simulation or field observation data, but also guide experimental study and field campaign. Recently, the effort to elucidate the aerosol mechanism has been made in a great extent. And it has been suggested that volatile organic compounds (VOCs) might get involved in the aerosol nucleation processes and the identities of them are still unknown. Besides, the hydration effects have also been debated for years. This project intends to establish and improve cluster dynamics model through water and VOCs involved in molecular clusters based on the global potential energy surface search algorithm and high-level quantum chemistry calculations. The dynamic processes including condensation, evaporation, dissociation and coagulation will also be investigated. This will provide effective methods to finally parameterize quantum chemical data into global atmospheric model to improve its accuracy.